N-(9-ethylcarbazol-3-yl)-4-methyl-N-[3-(4-nitrophenyl)prop-2-ynyl]benzenesulfonamide

C30H25N3O4S — CID 53247763

IUPACN-(9-ethylcarbazol-3-yl)-4-methyl-N-[3-(4-nitrophenyl)prop-2-ynyl]benzenesulfonamide
SMILESCCn1c2ccccc2c2cc(N(CC#Cc3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(C)cc3)ccc21
InChIInChI=1S/C30H25N3O4S/c1-3-31-29-9-5-4-8-27(29)28-21-25(16-19-30(28)31)32(38(36,37)26-17-10-22(2)11-18-26)20-6-7-23-12-14-24(15-13-23)33(34)35/h4-5,8-19,21H,3,20H2,1-2H3
InChIKeyXSEUQQFKEVAGHX-UHFFFAOYSA-N
MW523.61 g/mol
LogP6.28
Rot. Bonds6

About N-(9-ethylcarbazol-3-yl)-4-methyl-N-[3-(4-nitrophenyl)prop-2-ynyl]benzenesulfonamide

N-(9-ethylcarbazol-3-yl)-4-methyl-N-[3-(4-nitrophenyl)prop-2-ynyl]benzenesulfonamide (PubChem CID 53247763) has the molecular formula C30H25N3O4S and a molecular weight of 523.61 g/mol. Its IUPAC name is N-(9-ethylcarbazol-3-yl)-4-methyl-N-[3-(4-nitrophenyl)prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(9-ethylcarbazol-3-yl)-4-methyl-N-[3-(4-nitrophenyl)prop-2-ynyl]benzenesulfonamide
PubChem CID53247763
Molecular FormulaC30H25N3O4S
Molecular Weight523.61 g/mol
Exact Mass523.16
IUPAC NameN-(9-ethylcarbazol-3-yl)-4-methyl-N-[3-(4-nitrophenyl)prop-2-ynyl]benzenesulfonamide
SMILESCCn1c2ccccc2c2cc(N(CC#Cc3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(C)cc3)ccc21
InChIInChI=1S/C30H25N3O4S/c1-3-31-29-9-5-4-8-27(29)28-21-25(16-19-30(28)31)32(38(36,37)26-17-10-22(2)11-18-26)20-6-7-23-12-14-24(15-13-23)33(34)35/h4-5,8-19,21H,3,20H2,1-2H3
InChIKeyXSEUQQFKEVAGHX-UHFFFAOYSA-N
XLogP6.28
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(9-ethylcarbazol-3-yl)-4-methyl-N-[3-(4-nitrophenyl)prop-2-ynyl]benzenesulfonamide?
The IUPAC name of N-(9-ethylcarbazol-3-yl)-4-methyl-N-[3-(4-nitrophenyl)prop-2-ynyl]benzenesulfonamide (CID 53247763) is N-(9-ethylcarbazol-3-yl)-4-methyl-N-[3-(4-nitrophenyl)prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for N-(9-ethylcarbazol-3-yl)-4-methyl-N-[3-(4-nitrophenyl)prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for N-(9-ethylcarbazol-3-yl)-4-methyl-N-[3-(4-nitrophenyl)prop-2-ynyl]benzenesulfonamide is CCn1c2ccccc2c2cc(N(CC#Cc3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(C)cc3)ccc21.
What is the InChIKey of N-(9-ethylcarbazol-3-yl)-4-methyl-N-[3-(4-nitrophenyl)prop-2-ynyl]benzenesulfonamide?
The InChIKey is XSEUQQFKEVAGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4S/c1-3-31-29-9-5-4-8-27(29)28-21-25(16-19-30(28)31)32(38(36,37)26-17-10-22(2)11-18-26)20-6-7-23-12-14-24(15-13-23)33(34)35/h4-5,8-19,21H,3,20H2,1-2H3.
What are the key properties of N-(9-ethylcarbazol-3-yl)-4-methyl-N-[3-(4-nitrophenyl)prop-2-ynyl]benzenesulfonamide?
N-(9-ethylcarbazol-3-yl)-4-methyl-N-[3-(4-nitrophenyl)prop-2-ynyl]benzenesulfonamide has a molecular weight of 523.61 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-ethylcarbazol-3-yl)-4-methyl-N-[3-(4-nitrophenyl)prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 53247763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).