5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide

C28H41N5O4S — CID 124530190

IUPAC5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide
SMILESCC(C)CN(CC(C)C)c1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N(C)C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C28H41N5O4S/c1-21(2)19-32(20-22(3)4)25-12-10-23(16-27(25)33(34)35)18-29-24-11-13-26(31-14-8-7-9-15-31)28(17-24)38(36,37)30(5)6/h10-13,16-18,21-22H,7-9,14-15,19-20H2,1-6H3/b29-18+
InChIKeyIIXJIGKBKMJYEB-RDRPBHBLSA-N
MW543.73 g/mol
LogP5.70
Rot. Bonds11

About 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide

5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide (PubChem CID 124530190) has the molecular formula C28H41N5O4S and a molecular weight of 543.73 g/mol. Its IUPAC name is 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide
PubChem CID124530190
Molecular FormulaC28H41N5O4S
Molecular Weight543.73 g/mol
Exact Mass543.29
IUPAC Name5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide
SMILESCC(C)CN(CC(C)C)c1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N(C)C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C28H41N5O4S/c1-21(2)19-32(20-22(3)4)25-12-10-23(16-27(25)33(34)35)18-29-24-11-13-26(31-14-8-7-9-15-31)28(17-24)38(36,37)30(5)6/h10-13,16-18,21-22H,7-9,14-15,19-20H2,1-6H3/b29-18+
InChIKeyIIXJIGKBKMJYEB-RDRPBHBLSA-N
XLogP5.70
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide
CID 124530191
N,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide
CID 94849818
5-(1,3-benzodioxol-5-ylmethylideneamino)-N,N-bis(2-methylpropyl)-2-piperidin-1-ylbenzenesulfonamide
CID 94849754
N,N-dimethyl-2-piperidin-1-yl-5-(thiophen-2-ylmethylideneamino)benzenesulfonamide
CID 94849742
1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine
CID 94849726
N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline
CID 94849805
1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine
CID 3626719
(E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid
CID 90457140
N-dibenzofuran-3-yl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine
CID 4529468
1-[2-[(2Z)-2-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide
CID 98053648
5-amino-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide
CID 28795698
N-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 5235001

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide?
The IUPAC name of 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide (CID 124530190) is 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide?
The canonical SMILES for 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide is CC(C)CN(CC(C)C)c1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N(C)C)c2)cc1[N+](=O)[O-].
What is the InChIKey of 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide?
The InChIKey is IIXJIGKBKMJYEB-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H41N5O4S/c1-21(2)19-32(20-22(3)4)25-12-10-23(16-27(25)33(34)35)18-29-24-11-13-26(31-14-8-7-9-15-31)28(17-24)38(36,37)30(5)6/h10-13,16-18,21-22H,7-9,14-15,19-20H2,1-6H3/b29-18+.
What are the key properties of 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide?
5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide has a molecular weight of 543.73 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 124530190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).