N-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

C17H26N4O4S — CID 6251475

IUPACN-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESC/C(CCC(C)C)=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O4S/c1-13(2)6-7-14(3)18-19-16-9-8-15(12-17(16)21(22)23)26(24,25)20-10-4-5-11-20/h8-9,12-13,19H,4-7,10-11H2,1-3H3/b18-14-
InChIKeyMIYYRNGLSQPTIT-JXAWBTAJSA-N
MW382.49 g/mol
LogP3.60
Rot. Bonds8

About N-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

N-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 6251475) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID6251475
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC NameN-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESC/C(CCC(C)C)=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O4S/c1-13(2)6-7-14(3)18-19-16-9-8-15(12-17(16)21(22)23)26(24,25)20-10-4-5-11-20/h8-9,12-13,19H,4-7,10-11H2,1-3H3/b18-14-
InChIKeyMIYYRNGLSQPTIT-JXAWBTAJSA-N
XLogP3.60
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 3986579
4-[(2Z)-2-(5-methylhexan-2-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 6269703
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9142489
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6270425
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9060765
3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide
CID 24661955
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol
CID 3893577
4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311861

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 6251475) is N-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is C/C(CCC(C)C)=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is MIYYRNGLSQPTIT-JXAWBTAJSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-13(2)6-7-14(3)18-19-16-9-8-15(12-17(16)21(22)23)26(24,25)20-10-4-5-11-20/h8-9,12-13,19H,4-7,10-11H2,1-3H3/b18-14-.
What are the key properties of N-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 382.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 6251475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).