N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

C23H30N4O6S — CID 4213565

IUPACN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCOc1cc(C=NNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])ccc1OCCC(C)C
InChIInChI=1S/C23H30N4O6S/c1-17(2)10-13-33-22-9-6-18(14-23(22)32-3)16-24-25-20-8-7-19(15-21(20)27(28)29)34(30,31)26-11-4-5-12-26/h6-9,14-17,25H,4-5,10-13H2,1-3H3
InChIKeyNHAJCGZUCKGPQJ-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.26
Rot. Bonds11

About N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 4213565) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID4213565
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC NameN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCOc1cc(C=NNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])ccc1OCCC(C)C
InChIInChI=1S/C23H30N4O6S/c1-17(2)10-13-33-22-9-6-18(14-23(22)32-3)16-24-25-20-8-7-19(15-21(20)27(28)29)34(30,31)26-11-4-5-12-26/h6-9,14-17,25H,4-5,10-13H2,1-3H3
InChIKeyNHAJCGZUCKGPQJ-UHFFFAOYSA-N
XLogP4.26
TPSA123.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6306859
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9014297
N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6137952
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]phenoxy]ethanone
CID 98394692
methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate
CID 4222783
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 3545191
N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5059307
N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4106283
4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol
CID 4251644
N-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6251475
2-nitro-N-(pyridin-3-ylmethylideneamino)-4-pyrrolidin-1-ylsulfonylaniline
CID 3469162
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 7832414

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 4213565) is N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is COc1cc(C=NNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])ccc1OCCC(C)C.
What is the InChIKey of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is NHAJCGZUCKGPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-17(2)10-13-33-22-9-6-18(14-23(22)32-3)16-24-25-20-8-7-19(15-21(20)27(28)29)34(30,31)26-11-4-5-12-26/h6-9,14-17,25H,4-5,10-13H2,1-3H3.
What are the key properties of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 490.58 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 4213565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).