N-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide

C20H26N4O4S — CID 9282816

IUPACN-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(N[C@H]2CCCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C20H26N4O4S/c1-23(2)13-12-21-29(27,28)16-10-11-19(20(14-16)24(25)26)22-18-9-5-7-15-6-3-4-8-17(15)18/h3-4,6,8,10-11,14,18,21-22H,5,7,9,12-13H2,1-2H3/t18-/m0/s1
InChIKeyHCPLGBGBHJQPPN-SFHVURJKSA-N
MW418.52 g/mol
LogP2.92
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide

N-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide (PubChem CID 9282816) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
PubChem CID9282816
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC NameN-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(N[C@H]2CCCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C20H26N4O4S/c1-23(2)13-12-21-29(27,28)16-10-11-19(20(14-16)24(25)26)22-18-9-5-7-15-6-3-4-8-17(15)18/h3-4,6,8,10-11,14,18,21-22H,5,7,9,12-13H2,1-2H3/t18-/m0/s1
InChIKeyHCPLGBGBHJQPPN-SFHVURJKSA-N
XLogP2.92
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-(2-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 7410620
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzamide
CID 7810315
4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 55393883
1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione
CID 3339995
N-[4-fluoro-2-nitro-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]acetamide
CID 43056658
N-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide
CID 55827432
N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
CID 9187411
N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 46443841
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
N-(2-methyl-4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43719937
N-(2-bromo-4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43742304

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide (CID 9282816) is N-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(N[C@H]2CCCc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide?
The InChIKey is HCPLGBGBHJQPPN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-23(2)13-12-21-29(27,28)16-10-11-19(20(14-16)24(25)26)22-18-9-5-7-15-6-3-4-8-17(15)18/h3-4,6,8,10-11,14,18,21-22H,5,7,9,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide?
N-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide has a molecular weight of 418.52 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide is sourced from PubChem (CID 9282816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).