(3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide

C27H37N7O7S — CID 124530030

IUPAC(3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2cc([N+](=O)[O-])ccc2N(CC)CC)C1
InChIInChI=1S/C27H37N7O7S/c1-5-30(6-2)25-14-12-22(33(36)37)16-21(25)18-28-29-24-13-11-23(34(38)39)17-26(24)42(40,41)32-15-9-10-20(19-32)27(35)31(7-3)8-4/h11-14,16-18,20,29H,5-10,15,19H2,1-4H3/b28-18-/t20-/m0/s1
InChIKeySZTGQXFLAKPSIR-WDVUPWOTSA-N
MW603.70 g/mol
LogP4.06
Rot. Bonds13

About (3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide

(3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide (PubChem CID 124530030) has the molecular formula C27H37N7O7S and a molecular weight of 603.70 g/mol. Its IUPAC name is (3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide
PubChem CID124530030
Molecular FormulaC27H37N7O7S
Molecular Weight603.70 g/mol
Exact Mass603.25
IUPAC Name(3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2cc([N+](=O)[O-])ccc2N(CC)CC)C1
InChIInChI=1S/C27H37N7O7S/c1-5-30(6-2)25-14-12-22(33(36)37)16-21(25)18-28-29-24-13-11-23(34(38)39)17-26(24)42(40,41)32-15-9-10-20(19-32)27(35)31(7-3)8-4/h11-14,16-18,20,29H,5-10,15,19H2,1-4H3/b28-18-/t20-/m0/s1
InChIKeySZTGQXFLAKPSIR-WDVUPWOTSA-N
XLogP4.06
TPSA171.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.70
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide
CID 3264210
1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide
CID 94849558
(3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide
CID 99658625
(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 40782800
1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
CID 3289715
(3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide
CID 27002680
(3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide
CID 98070874
1-[2-[(2Z)-2-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide
CID 98053648
2-[(Z)-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]phenol
CID 137172669
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide
CID 100780184
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione
CID 137172508

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide (CID 124530030) is (3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2cc([N+](=O)[O-])ccc2N(CC)CC)C1.
What is the InChIKey of (3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is SZTGQXFLAKPSIR-WDVUPWOTSA-N. The full InChI is InChI=1S/C27H37N7O7S/c1-5-30(6-2)25-14-12-22(33(36)37)16-21(25)18-28-29-24-13-11-23(34(38)39)17-26(24)42(40,41)32-15-9-10-20(19-32)27(35)31(7-3)8-4/h11-14,16-18,20,29H,5-10,15,19H2,1-4H3/b28-18-/t20-/m0/s1.
What are the key properties of (3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide?
(3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 603.70 g/mol, XLogP of 4.06, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 124530030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).