4-[bis(cyclopropylmethyl)amino]-3,5-dinitrobenzenesulfonyl chloride

C14H16ClN3O6S — CID 172969557

IUPAC4-[bis(cyclopropylmethyl)amino]-3,5-dinitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)cc([N+](=O)[O-])c1N(CC1CC1)CC1CC1
InChIInChI=1S/C14H16ClN3O6S/c15-25(23,24)11-5-12(17(19)20)14(13(6-11)18(21)22)16(7-9-1-2-9)8-10-3-4-10/h5-6,9-10H,1-4,7-8H2
InChIKeyXPMIVLJUWLBIEJ-UHFFFAOYSA-N
MW389.82 g/mol
LogP3.06
Rot. Bonds8

About 4-[bis(cyclopropylmethyl)amino]-3,5-dinitrobenzenesulfonyl chloride

4-[bis(cyclopropylmethyl)amino]-3,5-dinitrobenzenesulfonyl chloride (PubChem CID 172969557) has the molecular formula C14H16ClN3O6S and a molecular weight of 389.82 g/mol. Its IUPAC name is 4-[bis(cyclopropylmethyl)amino]-3,5-dinitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[bis(cyclopropylmethyl)amino]-3,5-dinitrobenzenesulfonyl chloride
PubChem CID172969557
Molecular FormulaC14H16ClN3O6S
Molecular Weight389.82 g/mol
Exact Mass389.04
IUPAC Name4-[bis(cyclopropylmethyl)amino]-3,5-dinitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)cc([N+](=O)[O-])c1N(CC1CC1)CC1CC1
InChIInChI=1S/C14H16ClN3O6S/c15-25(23,24)11-5-12(17(19)20)14(13(6-11)18(21)22)16(7-9-1-2-9)8-10-3-4-10/h5-6,9-10H,1-4,7-8H2
InChIKeyXPMIVLJUWLBIEJ-UHFFFAOYSA-N
XLogP3.06
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 47282874
4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969659
3,4-dibromo-5-nitrobenzenesulfonyl chloride
CID 172969305
3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969391
4-(2-cyclopentylethoxy)-3-nitrobenzenesulfonyl chloride
CID 98468392
4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969609
3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 172969413
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969530
N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 62855121
4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide
CID 67227930
3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride
CID 131488589

Frequently Asked Questions

What is the IUPAC name of 4-[bis(cyclopropylmethyl)amino]-3,5-dinitrobenzenesulfonyl chloride?
The IUPAC name of 4-[bis(cyclopropylmethyl)amino]-3,5-dinitrobenzenesulfonyl chloride (CID 172969557) is 4-[bis(cyclopropylmethyl)amino]-3,5-dinitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-[bis(cyclopropylmethyl)amino]-3,5-dinitrobenzenesulfonyl chloride?
The canonical SMILES for 4-[bis(cyclopropylmethyl)amino]-3,5-dinitrobenzenesulfonyl chloride is O=[N+]([O-])c1cc(S(=O)(=O)Cl)cc([N+](=O)[O-])c1N(CC1CC1)CC1CC1.
What is the InChIKey of 4-[bis(cyclopropylmethyl)amino]-3,5-dinitrobenzenesulfonyl chloride?
The InChIKey is XPMIVLJUWLBIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O6S/c15-25(23,24)11-5-12(17(19)20)14(13(6-11)18(21)22)16(7-9-1-2-9)8-10-3-4-10/h5-6,9-10H,1-4,7-8H2.
What are the key properties of 4-[bis(cyclopropylmethyl)amino]-3,5-dinitrobenzenesulfonyl chloride?
4-[bis(cyclopropylmethyl)amino]-3,5-dinitrobenzenesulfonyl chloride has a molecular weight of 389.82 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(cyclopropylmethyl)amino]-3,5-dinitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).